methyl (2S)-1-(3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)pyrrolidine-2-carboxylate

• ChemBase编号: 391581
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: N1([C@H](C(=O)OC)CCC1)C(=O)CCc1nnc(o1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)N1CCC[C@H]1C(=O)OC
• InChI: InChI=1S/C20H25N3O5/c1-26-15-8-5-14(6-9-15)7-10-17-21-22-18(28-17)11-12-19(24)23-13-3-4-16(23)20(25)27-2/h5-6,8-9,16H,3-4,7,10-13H2,1-2H3/t16-/m0/s1
• InChIKey: LBUXGXWPJTZUPJ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-(3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-(3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)pyrrolidine-2-carboxylate
• 别名: methyl 1-(3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)-L-prolinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0289556
• LogD (pH = 7.4): 1.0289556
• Log P: 1.0289556
• 摩尔折射率: 102.3 cm^3
• 极化性: 38.97032 Å^3
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.6
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 7